methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate

C16H16ClNO6 — CID 11100298

IUPACmethyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClNO6/c1-22-14-8-11-7-13(18(20)21)12(16(19)23-2)6-10(11)9-15(14)24-5-3-4-17/h6-9H,3-5H2,1-2H3
InChIKeyBXOFNNOITBLHSP-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.55
Rot. Bonds7

About methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate

methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate (PubChem CID 11100298) has the molecular formula C16H16ClNO6 and a molecular weight of 353.76 g/mol. Its IUPAC name is methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
PubChem CID11100298
Molecular FormulaC16H16ClNO6
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Namemethyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClNO6/c1-22-14-8-11-7-13(18(20)21)12(16(19)23-2)6-10(11)9-15(14)24-5-3-4-17/h6-9H,3-5H2,1-2H3
InChIKeyBXOFNNOITBLHSP-UHFFFAOYSA-N
XLogP3.55
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-7-(3-chloropropoxy)-6-methoxynaphthalene-2-carboxylate
CID 10936217
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
4-(3-chloropropoxy)-5-methoxy-N-methyl-2-nitroaniline
CID 142317770
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 5-methoxy-4-(1-methoxyethoxy)-2-nitrobenzoate
CID 68655156

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate (CID 11100298) is methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate is COC(=O)c1cc2cc(OCCCCl)c(OC)cc2cc1[N+](=O)[O-].
What is the InChIKey of methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate?
The InChIKey is BXOFNNOITBLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO6/c1-22-14-8-11-7-13(18(20)21)12(16(19)23-2)6-10(11)9-15(14)24-5-3-4-17/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate?
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate has a molecular weight of 353.76 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate is sourced from PubChem (CID 11100298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).